2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 747937
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2cnccc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCOCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O4/c1-23(14-15-3-2-8-21-13-15)18(19(25)26)16-4-6-17(7-5-16)22-20(27)24-9-11-28-12-10-24/h2-8,13,18H,9-12,14H2,1H3,(H,22,27)(H,25,26)
• InChIKey: BTZOBWYQQPCUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [methyl(pyridin-3-ylmethyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• 别名: [methyl(pyridin-3-ylmethyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.89351046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4875696
• LogD (pH = 7.4): -1.5096132
• Log P: -1.485869
• 摩尔折射率: 105.2939 cm^3
• 极化性: 39.949482 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.29
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6